3-(piperidine-1-carbonyl)thiophen-2-amine

• ChemBase ID: 26720
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(C(=O)N2CCCCC2)c(scc1)N
• Canonical SMILES: O=C(c1ccsc1N)N1CCCCC1
• InChI: InChI=1S/C10H14N2OS/c11-9-8(4-7-14-9)10(13)12-5-2-1-3-6-12/h4,7H,1-3,5-6,11H2
• InChIKey: URCQHFDULCKXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)thiophen-2-amine
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)thiophen-2-amine
• Synonyms: 3-(piperidin-1-ylcarbonyl)thiophen-2-amine; 3-(Piperidin-1-ylcarbonyl)thien-2-ylamine

Database IDs

• CAS Number: 590351-58-9
• MDL Number: MFCD03945523
• PubChem SID: 160990027
• PubChem CID: 3277687

CALCULATED PROPERTIES

• Acid pKa: 19.004286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8891163
• LogD (pH = 7.4): 1.8891163
• Log P: 1.8891163
• Molar Refractivity: 58.0379 cm^3
• Polarizability: 21.463745 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false